CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16051 (5364)

Formula C₅H₁₃O₈P

MW 232.13

InChIKey VJDOAZKNBQCAGE-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.91

logP -2.8293

PSA 157.49

MR 42.8683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.08649

PM7_Total_Energy_ev -3330.92482

PM7_Electronic_Energy_ev -17294.28795

PM7_Dipole_Debye 2.60693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 226.34

PM7_COSMO_Volue_cubic_ang 238.42

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 9.836

PM7_Global_Hardness_ev 4.918

PM7_Global_Softness_ev 0.203334688897926

PM7_Chemical_Potential_ev -5.449

PM7_Electronigativity_ev 5.449

PM7_Back_Donation_Energy_ev -1.2295

PM7_Electrophilicity_ev 3.018666226108174

OPENEYE_Name [(2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate

SMILES C(C(C(C(COP(=O)(O)O)O)O)O)O

Canonical_SMILES OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

InChI 1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,10,6,11,12,13,14/E:(10,11,12)/F:1,2,3,4,5,7,8,9,10,11,12,6,13,14/E:(10,11)/rA:27cCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;s1;s3;s4;s5;;;s2;d6s11s12s13;s1;s1;s2;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;4,0,0;1,0,0;3,0,0;2,0,0;7,0,0;-1,0,0;1,1,0;3,1,0;2,-1,0;6,1,0;6,-1,0;5,0,0;6,0,0;0,-.5,0;0,.5,0;4,-.5,0;4,.5,0;1,-.5,0;3,-.5,0;2,.5,0;-1.25,-.433,0;.567,1.25,0;3.433,1.25,0;1.567,-1.25,0;6.433,1.25,0;5.567,-1.25,0;

Duplicates ChEBI16051;ChEBI16246;ChEBI16772;ChEBI28455;ChEBI88133

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16051.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16051.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16051.sdf

Formula	C₅H₁₃O₈P
MW	232.13
InChIKey	VJDOAZKNBQCAGE-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.91
logP	-2.8293
PSA	157.49
MR	42.8683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.08649
PM7_Total_Energy_ev	-3330.92482
PM7_Electronic_Energy_ev	-17294.28795
PM7_Dipole_Debye	2.60693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	226.34
PM7_COSMO_Volue_cubic_ang	238.42
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	9.836
PM7_Global_Hardness_ev	4.918
PM7_Global_Softness_ev	0.203334688897926
PM7_Chemical_Potential_ev	-5.449
PM7_Electronigativity_ev	5.449
PM7_Back_Donation_Energy_ev	-1.2295
PM7_Electrophilicity_ev	3.018666226108174
OPENEYE_Name	[(2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate
SMILES	C(C(C(C(COP(=O)(O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI	1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,10,6,11,12,13,14/E:(10,11,12)/F:1,2,3,4,5,7,8,9,10,11,12,6,13,14/E:(10,11)/rA:27cCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;s1;s3;s4;s5;;;s2;d6s11s12s13;s1;s1;s2;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;4,0,0;1,0,0;3,0,0;2,0,0;7,0,0;-1,0,0;1,1,0;3,1,0;2,-1,0;6,1,0;6,-1,0;5,0,0;6,0,0;0,-.5,0;0,.5,0;4,-.5,0;4,.5,0;1,-.5,0;3,-.5,0;2,.5,0;-1.25,-.433,0;.567,1.25,0;3.433,1.25,0;1.567,-1.25,0;6.433,1.25,0;5.567,-1.25,0;
Duplicates	ChEBI16051;ChEBI16246;ChEBI16772;ChEBI28455;ChEBI88133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16051.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16051.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16051.sdf